Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.807019120000000
0.0000000000000000 10.807019120000000 0.0000000000000000
10.807019120000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.807 10.807 10.807 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002
0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000
-9.2532454037149894E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 56 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2801.328916
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 22617.462000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17392.123600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1607.617206
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 22529.841280
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -13281.024118
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 4355.586950
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 21407.307470
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -7226.709635
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 3726.241820
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6614.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.0431674011752
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 38130.897200
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -47.214328
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9736.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9752.9538559724788
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 29573.476100
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 19464.090920
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 2274.644500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14247.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14276.691082362775
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 27042.655600
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -1421.270020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13781.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13760.088870142183
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 2612.299860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 0.299140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 3836.355340
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -3972.907173
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 3412.409070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -4432.812170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3218.64 K
Uncertainty = 2962.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3218.6442367499994 2989.4267875903233
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 5868.773382
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -19429.561490
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -3993.758575
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1071.758560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3311.805646
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.14 K
Uncertainty = 164.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3298.0291032044529 165.15987603027847
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 4 4
current fit
1 3298.0291032044529 165.15987603027847
possibilities:
current fit
0 3298.0291032044529 165.15987603027847
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 7257.344760
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 12453.619760
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -14869.541297
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -20732.477760
New scale = 1.0450000000000006
==============================
Iteration 5
Current scale = 1.0450000000000006
Pressure = -2198.757240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -13887.286590
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 2739.124900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -2539.106130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 2327.457320
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 2190.375380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 2951.022850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 3487.623570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -11028.282130
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 5943.417540
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 2540.724868
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 7 | 1 | 8
3400 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3549.35 K
Uncertainty = 365.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3549.2979323379141 364.87570476237772
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 7 1 8
3400 3 1 4
3600 0 4 4
current fit
1 3549.2979323379141 364.87570476237772
possibilities:
current fit
1 3550.2020544035768 364.66699152283763
possibilities:
500.00000000000000 2 0 2
1 3550.7942699892578 367.72628084030549
1000.0000000000000 2 0 2
1 3551.6834964431464 368.66685326626680
1000.0000000000000 2 0 2
1 3550.4285383947504 367.43939969434689
1500.0000000000000 2 0 2
1 3546.1531490499842 355.34622470056047
1500.0000000000000 2 0 2
1 3547.0666718551056 357.60574762723104
2000.0000000000000 2 0 2
1 3534.9251264540826 325.29836505772295
2000.0000000000000 2 0 2
1 3537.5332350775416 332.34380129395709
2800.0000000000000 8 0 8
1 3474.1780048595447 169.42952239984675
2800.0000000000000 7 1 8
1 3432.9299795275588 9387.7242860396200
3200.0000000000000 14 2 16
1 3526.8741461962372 281.89770615838540
3200.0000000000000 14 2 16
1 3527.3635961327714 283.33291203571900
3400.0000000000000 6 2 8
1 3436.2103282312810 736.07052246428361
3400.0000000000000 3 5 8
1 3357.8659185177744 68.120375433839655
3600.0000000000000 0 8 8
1 3398.0001583671069 63.330929568706033
750.00000000000000 4 0 4
1 3549.9112589538158 362.67559279903219
1250.0000000000000 4 0 4
1 3545.0268754167241 350.66541855581636
1750.0000000000000 4 0 4
1 3523.2925511604531 295.74128336185328
2400.0000000000000 4 0 4
1 3493.8182793626033 217.21743929832761
3000.0000000000000 3 1 4
1 3386.3355731404686 9088.8522916662678
3300.0000000000000 3 1 4
1 3564.5068351526452 384.68268245363191
3500.0000000000000 1 3 4
1 3427.0432915657807 89.759028640062027
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 8 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3400, 3400, 4
Adaptive temp step = 100
3400
3400, 3400, 4
Adaptive temp step = 100
3400
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 8
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1400 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 8907.220800
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -4061.066830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1500 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -12245.178850
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -11749.741934
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 3539.124640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -1891.502982
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1700 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 1374.942150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 7 | 1 | 8
3400 | 3 | 1 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3398.30 K
Uncertainty = 63.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3397.9096860933296 62.753261509690049
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 7 1 8
3400 3 1 4
3600 0 8 8
current fit
1 3397.9096860933296 62.753261509690049
possibilities:
current fit
1 3397.7808342088533 63.186829629621982
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -9.626603 0.126321 982.848865 14.840470 3319.465514 0.00000028 up 2.630e-08 P1 (1)
1500/1 -9.545163 0.190189 1479.774870 15.067356 1840.350235 -0.00000041 down 1.190e-08 P1 (1)
2000/1 -9.470065 0.256978 1999.432285 15.316530 2617.823308 -0.00000009 down 6.880e-08 P1 (1)
2800/1 -9.334396 0.359618 2798.020735 15.821421 -3415.962485 -0.00000162 down 1.180e-07 P1 (1)
2800/2 -9.352705 0.357917 2784.787720 15.667724 6174.889766 -0.00000411 down 6.610e-09 P1 (1)
2800/3 -9.353462 0.359148 2794.366125 15.664035 4965.725695 -0.00000372 down 1.260e-08 P1 (1)
2800/4 -9.345962 0.356429 2773.208730 15.711250 3394.378977 -0.00000459 down 1.720e-07 P1 (1)
3200/1 -9.253051 0.412683 3210.894675 16.035020 4145.165096 -0.00000166 down 1.280e-08 P1 (1)
3200/2 -9.242941 0.407350 3169.405520 15.986803 -569.168740 -0.00000070 down 2.670e-07 P1 (1)
3200/3 -9.252970 0.412617 3210.385230 16.048915 -1788.210795 -0.00000590 down 2.000e-07 P1 (1)
3200/4 -9.101375 0.405600 3155.787180 16.691716 3160.694499 0.00001615 up 1.140e-05 P1 (1)
3200/5 -9.216627 0.408393 3177.522035 16.039560 6032.071517 0.00000370 up 2.160e-07 P1 (1)
3200/6 -9.238089 0.412122 3206.533200 16.086800 2229.969110 0.00000000 up 1.710e-07 P1 (1)
3200/7 -9.243156 0.407194 3168.190885 16.094094 -378.499402 -0.00000135 down 2.140e-07 P1 (1)
3200/8 -9.257030 0.410297 3192.337220 16.034059 -208.904741 -0.00000714 down 9.570e-08 P1 (1)
3400/1 -9.177685 0.433053 3369.387820 16.297806 -87.346905 -0.00000326 down 2.120e-07 P1 (1)
3400/2 -8.996415 0.444263 3456.609780 17.658774 9632.111110 0.00000130 up 3.770e-05 P1 (1)
3400/3 -9.158533 0.440165 3424.724880 16.381362 -185.140557 0.00000195 up 2.840e-07 P1 (1)
3400/4 -9.188279 0.447291 3480.166770 16.283679 1209.246018 -0.00000476 down 1.280e-07 P1 (1)
3600/1 -8.942423 0.465630 3622.851710 17.818205 18177.893390 0.00000195 up 3.290e-05 P1 (1)
3600/2 -8.921636 0.458984 3571.148060 17.954046 14817.343441 0.00000886 up 7.190e-05 P1 (1)
3600/3 -8.950530 0.470051 3657.252000 17.841457 11326.182800 0.00000286 up 2.780e-05 P1 (1)
3600/4 -8.940533 0.466941 3633.054900 17.856378 8359.447990 0.00000641 up 5.170e-05 P1 (1)
3600/5 -8.934150 0.462812 3600.929640 17.973612 9324.585348 0.00000481 up 2.840e-05 P1 (1)
3600/6 -8.937510 0.462827 3601.044470 17.837172 11956.382550 0.00001095 up 4.000e-05 P1 (1)
3600/7 -8.938945 0.459944 3578.615250 17.820992 13102.050185 0.00000988 up 5.190e-05 P1 (1)
3600/8 -8.927929 0.460855 3585.701135 17.869206 9912.265783 0.00000793 up 2.270e-05 P1 (1)
500/1 -9.695849 0.063898 497.158048 14.621038 -823.517061 -0.00000011 down 2.410e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 18
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 7 | 1 | 8
3400 | 3 | 1 | 4
3600 | 0 | 8 | 8
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3397.74 K
Uncertainty = 63.16 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/acaad325-8d57-4ec8-8332-6f62d9bd83a9/La4Zr4O14/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 78
Total wall time = 14:47:44
Total seconds = 53264
Total GPU hours = 14.80
====================================
=== PBE correction ===
N rows with PBE energy = 20
MT_LMP = 3397.740865617438
STD_LMP = 63.155517436927305
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.22654256
PBE_energy_eV_per_atom = -8.63129446
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.95103568
PBE_energy_eV_per_atom = -8.38799437
DH_LMP_raw_PBE = 0.27550687 eV/atom
DH_LMP_PBE = 0.21175300 eV/atom
DH_PBE = 0.17954621 eV/atom
Cp_solid_PBE = 1.72070748e-04 eV/atom/K
Cp_liquid_PBE = 2.83314098e-04 eV/atom/K
Cp_avg_PBE = 2.27692423e-04 eV/atom/K
DeltaT_PBE = 280.00 K
DH_raw_PBE = 0.24330008 eV/atom
MT_PBE = 2880.95796301 K
La4 Zr4 O14 1.0 -0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 -0.0000000000000000 La Zr O 4 4 14 direct 0.6250000000000000 0.6250000000000000 0.1250000000000000 La 0.6250000000000000 0.1250000000000000 0.6250000000000000 La 0.1250000000000000 0.6250000000000000 0.6250000000000000 La 0.6250000000000000 0.6250000000000000 0.6250000000000000 La 0.1250000000000000 0.1250000000000000 0.6250000000000000 Zr 0.1250000000000000 0.6250000000000000 0.1250000000000000 Zr 0.6250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.1250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.5000000000000000 0.5000000000000000 0.5000000000000000 O 0.0430924700000000 0.4569075300000000 0.0430924700000000 O 0.7930924700000000 0.2069075300000000 0.7930924700000000 O 0.0430924700000000 0.0430924700000000 0.4569075300000000 O 0.4569075300000000 0.0430924700000000 0.0430924700000000 O 0.0430924700000000 0.4569075300000000 0.4569075300000000 O 0.4569075300000000 0.4569075300000000 0.0430924700000000 O 0.4569075300000000 0.0430924700000000 0.4569075300000000 O 0.2069075300000000 0.7930924700000000 0.7930924700000000 O 0.7930924700000000 0.2069075300000000 0.2069075300000000 O 0.2069075300000000 0.7930924700000000 0.2069075300000000 O 0.7930924700000000 0.7930924700000000 0.2069075300000000 O 0.2069075300000000 0.2069075300000000 0.7930924700000000 O
No output files have been received yet.